Browsing by Subject Reaction mechanisms
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Mar-2020 | /B3LYP_BS1_optimized_structures b3l_pha_ts1x | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D,P) SDDALL GEN | -2742.33476792; Eh | ||||
22-Mar-2020 | /B3LYP_BS1_optimized_structures ga_b3l_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -533.073636559; Eh | ||||
22-Mar-2020 | /B3LYP_BS1_optimized_structures ga_b3l_dmadprod | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDDALL GEN | -2967.05169175; Eh | ||||
22-Mar-2020 | /B3LYP_BS1_optimized_structures ga_b3l_dmadtsa | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D,P) SDDALL GEN | -2967.02551553; Eh | ||||
22-Mar-2020 | /B97D3_BS1_optimized_structures b97d3_cluster | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB97D3 | 6-31G(D,P) SDDALL GEN | -2434.20214916; Eh | ||||
22-Mar-2020 | /B97D3_BS1_optimized_structures b97d3_pha | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB97D3 | 6-31G(D,P) GEN | -308.186195910; Eh | ||||
22-Mar-2020 | /B97D3_BS1_optimized_structures b97d3_pha_prod1 | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB97D3 | 6-31G(D,P) SDDALL GEN | -2742.42558918; Eh | ||||
22-Mar-2020 | /B97D3_BS1_optimized_structures b97d3_pha_ts1ai19r | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RB97D3 | 6-31G(D,P) SDDALL GEN | -2742.39912269; Eh | ||||
22-Mar-2020 | /B97D3_BS1_optimized_structures ga_b97d3_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-31G(D,P) GEN | -532.754837393; Eh | ||||
22-Mar-2020 | /B97D3_BS1_optimized_structures ga_b97d3_proddmad | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB97D3 | 6-31G(D,P) SDDALL GEN | -2967.00183373; Eh | ||||
22-Mar-2020 | /B97D3_BS1_optimized_structures ga_b97d3_tsdmad | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RB97D3 | 6-31G(D,P) SDDALL GEN | -2966.97896887; Eh | ||||
28-Apr-2020 | BH_act-product | Garcia Melchor, Max | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | SDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1915.47989404; Eh | ||||
22-Mar-2020 | /BP86-D3(BJ)_BS1_optimized_structures ff_cluster | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RBP86 | 6-31G(D,P) SDDALL GEN | -2434.69739859; Eh | ||||
22-Mar-2020 | /BP86-D3(BJ)_BS1_optimized_structures ff_pha | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RBP86 | 6-31G(D,P) GEN | -308.406630848; Eh | ||||
22-Mar-2020 | /BP86-D3(BJ)_BS1_optimized_structures ff_pha_prod1 | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RBP86 | 6-31G(D,P) SDDALL GEN | -2743.15622923; Eh | ||||
22-Mar-2020 | /BP86-D3(BJ)_BS1_optimized_structures ff_pha_ts1x | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RBP86 | 6-31G(D,P) SDDALL GEN | -2743.12556467; Eh | ||||
22-Mar-2020 | /BP86-D3(BJ)_BS1_optimized_structures ga_bp86db_dmad | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G(D,P) GEN | -533.099160663; Eh | ||||
22-Mar-2020 | /BP86-D3(BJ)_BS1_optimized_structures ga_bp86db_dmadprodr | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDDALL GEN | -2967.36176059; Eh | ||||
22-Mar-2020 | /BP86-D3(BJ)_BS1_optimized_structures ga_bp86db_TSdmad | G. Algarra, Andrés | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RB3LYP | 6-31G(D,P) SDDALL GEN | -2967.33042789; Eh | ||||
22-Mar-2020 | /BP86_BS1_optimized_structures ga_bN_bmodm_prod_dmad_r_scbidi_testallafa | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RBP86 | 6-31G(D,P) SDDALL GEN | -2967.51741705; Eh |